CCCBDB calculation results Page

using model chemistry: LSDA/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at LSDA/6-31G**

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-622.889575
Energy at 298.15K	-622.893278
HF Energy	-622.889575
Nuclear repulsion energy	191.735956

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3524	83.86
2	A'	1226	1203	142.99
3	A'	1070	1050	4.95
4	A'	765	750	130.96
5	A'	467	459	67.56
6	A'	423	415	103.08
7	A'	291	286	17.30
8	A"	3588	3521	27.28
9	A"	1025	1006	62.13
10	A"	773	759	334.80
11	A"	432	424	76.50
12	A"	171	168	11.10

Unscaled Zero Point Vibrational Energy (zpe) 6911.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 6782.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at LSDA/6-31G**

A	B	C
0.28274	0.25144	0.16041

See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	0.302	0.342	0.000
O2	-1.048	0.944	0.000
O3	0.302	-0.703	1.273
O4	0.302	-0.703	-1.273
H5	-0.646	-0.889	1.474
H6	-0.646	-0.889	-1.474

Atom - Atom Distances (Å)

	S1	O2	O3	O4	H5	H6
S1		1.4788	1.6476	1.6476	2.1415	2.1415
O2	1.4788		2.4819	2.4819	2.3856	2.3856
O3	1.6476	2.4819		2.5470	0.9871	2.9121
O4	1.6476	2.4819	2.5470		2.9121	0.9871
H5	2.1415	2.3856	0.9871	2.9121		2.9471
H6	2.1415	2.3856	2.9121	0.9871	2.9471

picture of Sulfurous acid state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	O3	H5	106.012	S1	O4	H6	106.012
O2	S1	O3	104.962	O2	S1	O4	104.962
O3	S1	O4	101.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	S	0.901
2	O	-0.527
3	O	-0.526
4	O	-0.526
5	H	0.340
6	H	0.340

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.140	-1.331	0.000	1.752
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.934	5.262	0.000
y	5.262	-29.995	0.000
z	0.000	0.000	-28.155

Traceless
	x	y	z
x	-0.858	5.262	0.000
y	5.262	-0.950	0.000
z	0.000	0.000	1.809

Polar
3z²-r²	3.618
x²-y²	0.061
xy	5.262
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.928	-0.260	0.000
y	-0.260	3.861	0.000
z	0.000	0.000	4.439

<r²> (average value of r²) Å²

<r²>	79.677
(<r²>)^1/2	8.926

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for H2SO3 (Sulfurous acid)

using model chemistry: LSDA/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

All results from a given calculation for H₂SO₃ (Sulfurous acid)